Input 08-vdw_ts.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.795415972000000e+01 | -2.795415972000000e+01 | 1.400000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 2.663589006000000e+01 | 2.663589006000000e+01 | 1.330000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.908823920000000e+00 | -7.908823920000000e+00 | 3.950000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.896672443000000e+01 | 4.896672443000000e+01 | 2.450000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -9.686968690000000e+00 | -9.686968690000000e+00 | 4.840000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -6.516832630000000e+00 | -6.516832630000000e+00 | 3.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -8.839568400000000e-01 | -8.839568400000000e-01 | 4.420000000000000e-07 | 0.000000000000000e+00 | PASS |
| van der Waals energy | -6.806400000000000e-04 | -6.806400000000000e-04 | 3.400000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.835121371000000e+01 | 1.835121371000000e+01 | 9.180000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -1.145065175500000e+02 | -1.145065175500000e+02 | 5.730000000000000e-08 | 1.421085471520200e-14 | PASS |
| Non-local energy | -4.746738940000000e+00 | -4.746738940000000e+00 | 2.370000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 up | -1.031998000000000e+00 | -1.031998000000000e+00 | 5.160000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 up | -8.078070000000001e-01 | -8.078070000000001e-01 | 4.040000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 up | -4.922990000000000e-01 | -4.922990000000000e-01 | 2.460000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 up | -4.082810000000000e-01 | -4.082810000000000e-01 | 2.040000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 up | -4.060330000000000e-01 | -4.060330000000000e-01 | 2.030000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 up | -3.426000000000000e-01 | -3.426000000000000e-01 | 1.710000000000000e-03 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 up | -2.570430000000000e-01 | -2.570430000000000e-01 | 1.290000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 up | -2.083500000000000e-01 | -2.083500000000000e-01 | 1.040000000000000e-04 | 0.000000000000000e+00 | PASS |